============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 27 1.000 -14.450 61.575 42.704 -99.200 -91.000 HIS 30 0.900 -9.865 50.929 47.632 -99.200 -91.000 PHE 43 1.000 -5.825 66.360 32.904 -99.200 -91.000 PHE 47 1.000 -1.261 70.217 28.412 -99.200 -91.000 PHE 78 1.000 3.099 51.792 35.935 -99.200 -91.000 HIS 82 0.900 6.590 50.968 47.852 -99.200 -91.000 TYR 97 0.840 10.930 67.765 50.971 -99.200 -91.000 PHE 99 1.000 6.657 69.566 52.774 -99.200 -91.000 HIS 110 0.900 10.327 51.612 29.349 -99.200 -91.000 HIS 116 0.900 6.861 69.371 24.242 -99.200 -91.000 PHE 123 1.000 -6.302 64.808 45.831 -99.200 -91.000 HIS 131 0.900 8.891 71.232 42.473 -99.200 -91.000 PHE 155 1.000 -6.063 74.040 50.837 -99.200 -91.000 TYR 167 0.840 8.425 73.015 34.548 -99.200 -91.000 PHE 185 1.000 -15.160 72.709 43.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y0bB1 SER -2 HA -0.04 -0.04 0.16 -0.75 4.49 3.82 1y0bB1 SER -2 HB2 -0.03 -0.02 0.04 -0.04 3.95 3.90 1y0bB1 SER -2 HB3 -0.03 -0.02 -0.05 -0.04 3.93 3.79 1y0bB1 ASN -1 H -0.05 0.13 0.10 -0.55 8.53 8.17 1y0bB1 ASN -1 HA -0.05 0.16 0.78 -0.75 4.76 4.90 1y0bB1 ASN -1 HB2 -0.05 -0.07 0.18 -0.04 2.88 2.90 1y0bB1 ASN -1 HB3 -0.04 0.02 0.12 -0.04 2.79 2.84 1y0bB1 ASN -1 HD21 -0.05 0.01 0.05 -0.04 7.03 7.00 1y0bB1 ASN -1 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.70 1y0bB1 ALA 0 H -0.07 0.17 0.10 -0.55 8.40 8.05 1y0bB1 ALA 0 HA -0.08 0.07 0.18 -0.75 4.34 3.76 1y0bB1 ALA 0 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 1y0bB1 GLU 2 HA -0.13 -0.06 0.33 -0.75 4.29 3.67 1y0bB1 GLU 2 HB2 -0.07 0.13 0.07 -0.04 2.09 2.18 1y0bB1 GLU 2 HB3 -0.08 0.01 -0.03 -0.04 1.99 1.86 1y0bB1 GLU 2 HG2 -0.08 -0.02 0.07 -0.04 2.34 2.27 1y0bB1 GLU 2 HG3 -0.08 -0.05 0.10 -0.04 2.34 2.27 1y0bB1 ALA 3 H -0.09 0.63 -0.57 -0.55 8.40 7.83 1y0bB1 ALA 3 HA -0.09 0.01 0.41 -0.75 4.34 3.92 1y0bB1 ALA 3 HB3 -0.09 0.02 0.00 -0.04 1.41 1.31 1y0bB1 LEU 4 H -0.11 0.62 0.27 -0.55 8.37 8.60 1y0bB1 LEU 4 HA -0.16 -0.01 0.46 -0.75 4.35 3.89 1y0bB1 LEU 4 HB2 -0.08 0.13 0.15 -0.04 1.64 1.80 1y0bB1 LEU 4 HB3 -0.08 0.06 0.05 -0.04 1.64 1.63 1y0bB1 LEU 4 HG 0.03 -0.07 -0.20 -0.04 1.64 1.37 1y0bB1 LEU 4 HD13 0.08 -0.03 -0.00 -0.04 0.93 0.94 1y0bB1 LEU 4 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 1y0bB1 LYS 5 H -0.15 0.22 -0.17 -0.55 8.42 7.77 1y0bB1 LYS 5 HA -0.10 -0.02 0.43 -0.75 4.32 3.88 1y0bB1 LYS 5 HB2 -0.27 0.13 0.14 -0.04 1.87 1.83 1y0bB1 LYS 5 HB3 -0.48 -0.01 0.01 -0.04 1.79 1.27 1y0bB1 LYS 5 HG2 -1.46 -0.06 0.04 -0.04 1.46 -0.07 1y0bB1 LYS 5 HG3 -0.36 -0.01 0.03 -0.04 1.46 1.08 1y0bB1 LYS 5 HD2 -0.28 0.07 0.07 -0.04 1.69 1.50 1y0bB1 LYS 5 HD3 -0.53 -0.02 0.04 -0.04 1.68 1.13 1y0bB1 LYS 5 HE2 -0.29 -0.09 0.06 -0.04 2.99 2.63 1y0bB1 LYS 5 HE3 -0.20 0.12 0.09 -0.04 2.99 2.95 1y0bB1 ARG 6 H -0.11 0.64 -0.15 -0.55 8.46 8.28 1y0bB1 ARG 6 HA -0.04 0.01 0.45 -0.75 4.34 4.00 1y0bB1 ARG 6 HB2 -0.08 0.11 0.14 -0.04 1.90 2.03 1y0bB1 ARG 6 HB3 -0.10 0.13 0.18 -0.04 1.80 1.97 1y0bB1 ARG 6 HG2 -0.05 -0.06 -0.12 -0.04 1.67 1.40 1y0bB1 ARG 6 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1y0bB1 ARG 6 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1y0bB1 ARG 6 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 1y0bB1 LYS 7 H -0.18 0.59 -0.08 -0.55 8.42 8.20 1y0bB1 LYS 7 HA -0.21 0.01 0.40 -0.75 4.32 3.77 1y0bB1 LYS 7 HB2 -0.52 0.16 0.21 -0.04 1.87 1.68 1y0bB1 LYS 7 HB3 -1.46 -0.10 -0.06 -0.04 1.79 0.13 1y0bB1 LYS 7 HG2 -0.28 0.06 0.05 -0.04 1.46 1.24 1y0bB1 LYS 7 HG3 -0.51 -0.03 0.00 -0.04 1.46 0.88 1y0bB1 LYS 7 HD2 -0.63 -0.07 -0.04 -0.04 1.69 0.90 1y0bB1 LYS 7 HD3 -0.21 0.01 0.00 -0.04 1.68 1.43 1y0bB1 LYS 7 HE2 -0.17 -0.02 -0.01 -0.04 2.99 2.75 1y0bB1 LYS 7 HE3 -0.03 0.01 -0.05 -0.04 2.99 2.88 1y0bB1 ILE 8 H -0.03 0.61 -0.13 -0.55 8.25 8.15 1y0bB1 ILE 8 HA 0.28 -0.09 0.44 -0.75 4.18 4.06 1y0bB1 ILE 8 HB 0.35 0.14 0.13 -0.04 1.89 2.46 1y0bB1 ILE 8 HG12 0.35 -0.11 -0.04 -0.04 1.49 1.65 1y0bB1 ILE 8 HG13 0.22 0.11 0.04 -0.04 1.21 1.54 1y0bB1 ILE 8 HG23 0.19 -0.02 -0.16 -0.04 0.93 0.90 1y0bB1 ILE 8 HD13 0.25 -0.02 -0.14 -0.04 0.88 0.93 1y0bB1 GLU 9 H 0.12 0.64 -0.07 -0.55 8.60 8.75 1y0bB1 GLU 9 HA 0.11 -0.01 0.50 -0.75 4.29 4.14 1y0bB1 GLU 9 HB2 0.05 0.11 0.22 -0.04 2.09 2.43 1y0bB1 GLU 9 HB3 0.07 -0.04 0.03 -0.04 1.99 2.01 1y0bB1 GLU 9 HG2 0.20 -0.04 0.06 -0.04 2.34 2.51 1y0bB1 GLU 9 HG3 0.30 0.03 0.08 -0.04 2.34 2.72 1y0bB1 GLU 10 H 0.02 0.63 -0.04 -0.55 8.60 8.66 1y0bB1 GLU 10 HA 0.03 0.04 0.47 -0.75 4.29 4.07 1y0bB1 GLU 10 HB2 -0.02 0.13 0.14 -0.04 2.09 2.29 1y0bB1 GLU 10 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.84 1y0bB1 GLU 10 HG2 -0.02 -0.06 -0.01 -0.04 2.34 2.21 1y0bB1 GLU 10 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 1y0bB1 GLU 11 H 0.08 0.49 -0.00 -0.55 8.60 8.63 1y0bB1 GLU 11 HA 0.09 0.19 0.81 -0.75 4.29 4.62 1y0bB1 GLU 11 HB2 0.23 0.06 0.01 -0.04 2.09 2.35 1y0bB1 GLU 11 HB3 0.20 -0.16 0.01 -0.04 1.99 2.00 1y0bB1 GLU 11 HG2 0.06 0.05 -0.16 -0.04 2.34 2.25 1y0bB1 GLU 11 HG3 0.02 -0.03 -0.19 -0.04 2.34 2.11 1y0bB1 GLY 12 H 0.18 0.28 0.14 -0.55 8.43 8.49 1y0bB1 GLY 12 HA2 0.16 0.05 0.63 -0.51 4.01 4.35 1y0bB1 GLY 12 HA3 0.17 0.01 0.37 -0.51 4.01 4.04 1y0bB1 VAL 13 H 0.07 0.51 0.36 -0.55 8.24 8.63 1y0bB1 VAL 13 HA 0.04 0.25 0.91 -0.75 4.13 4.58 1y0bB1 VAL 13 HB 0.03 -0.18 0.17 -0.04 2.12 2.11 1y0bB1 VAL 13 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1y0bB1 VAL 13 HG23 0.05 0.06 -0.06 -0.04 0.95 0.95 1y0bB1 VAL 14 H 0.02 0.31 0.06 -0.55 8.24 8.08 1y0bB1 VAL 14 HA 0.02 0.03 0.76 -0.75 4.13 4.19 1y0bB1 VAL 14 HB 0.00 0.11 -0.00 -0.04 2.12 2.19 1y0bB1 VAL 14 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 1y0bB1 VAL 14 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 1y0bB1 LEU 15 H 0.01 0.51 0.38 -0.55 8.37 8.72 1y0bB1 LEU 15 HA 0.00 0.20 0.81 -0.75 4.35 4.60 1y0bB1 LEU 15 HB2 -0.01 -0.05 0.05 -0.04 1.64 1.59 1y0bB1 LEU 15 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.64 1y0bB1 LEU 15 HG 0.00 0.06 -0.08 -0.04 1.64 1.59 1y0bB1 LEU 15 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 1y0bB1 LEU 15 HD23 0.00 0.02 -0.10 -0.04 0.89 0.78 1y0bB1 SER 16 H 0.00 0.38 0.24 -0.55 8.46 8.54 1y0bB1 SER 16 HA -0.01 0.18 0.45 -0.75 4.49 4.35 1y0bB1 SER 16 HB2 -0.00 -0.05 0.19 -0.04 3.95 4.05 1y0bB1 SER 16 HB3 -0.00 0.26 -0.09 -0.04 3.93 4.05 1y0bB1 ASP 17 H -0.01 0.20 0.13 -0.55 8.40 8.17 1y0bB1 ASP 17 HA -0.08 0.13 0.29 -0.75 4.63 4.22 1y0bB1 ASP 17 HB2 -0.02 0.00 0.11 -0.04 2.71 2.76 1y0bB1 ASP 17 HB3 -0.06 0.05 0.01 -0.04 2.70 2.65 1y0bB1 GLN 18 H 0.03 -0.04 -0.38 -0.55 8.47 7.54 1y0bB1 GLN 18 HA 0.29 0.25 0.89 -0.75 4.36 5.05 1y0bB1 GLN 18 HB2 0.04 -0.02 -0.02 -0.04 2.15 2.12 1y0bB1 GLN 18 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 1y0bB1 GLN 18 HG2 0.06 0.01 -0.03 -0.04 2.40 2.39 1y0bB1 GLN 18 HG3 0.22 0.06 -0.05 -0.04 2.39 2.58 1y0bB1 GLN 18 HE21 0.03 -0.00 -0.12 -0.04 6.97 6.84 1y0bB1 GLN 18 HE22 0.21 0.09 -0.16 -0.04 7.69 7.78 1y0bB1 VAL 19 H 0.03 0.10 -0.16 -0.55 8.24 7.66 1y0bB1 VAL 19 HA -0.04 0.21 1.04 -0.75 4.13 4.59 1y0bB1 VAL 19 HB -0.01 -0.06 0.03 -0.04 2.12 2.04 1y0bB1 VAL 19 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1y0bB1 VAL 19 HG23 -0.03 -0.00 -0.20 -0.04 0.95 0.67 1y0bB1 LEU 20 H -0.03 0.21 0.10 -0.55 8.37 8.10 1y0bB1 LEU 20 HA 0.05 0.22 0.95 -0.75 4.35 4.81 1y0bB1 LEU 20 HB2 0.13 0.03 -0.10 -0.04 1.64 1.66 1y0bB1 LEU 20 HB3 0.24 -0.05 0.04 -0.04 1.64 1.83 1y0bB1 LEU 20 HG 0.17 -0.04 -0.51 -0.04 1.64 1.23 1y0bB1 LEU 20 HD13 0.08 0.04 -0.24 -0.04 0.93 0.78 1y0bB1 LEU 20 HD23 0.20 -0.00 -0.14 -0.04 0.89 0.90 1y0bB1 LYS 21 H 0.04 0.89 0.30 -0.55 8.42 9.09 1y0bB1 LYS 21 HA -0.00 0.03 0.73 -0.75 4.32 4.32 1y0bB1 LYS 21 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1y0bB1 LYS 21 HB3 0.02 0.10 0.29 -0.04 1.79 2.15 1y0bB1 LYS 21 HG2 0.01 -0.16 -0.06 -0.04 1.46 1.21 1y0bB1 LYS 21 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.44 1y0bB1 LYS 21 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.66 1y0bB1 LYS 21 HD3 0.01 0.07 0.01 -0.04 1.68 1.74 1y0bB1 LYS 21 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1y0bB1 LYS 21 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1y0bB1 VAL 22 H 0.00 0.20 0.13 -0.55 8.24 8.01 1y0bB1 VAL 22 HA -0.08 0.30 0.77 -0.75 4.13 4.36 1y0bB1 VAL 22 HB -1.08 -0.05 0.17 -0.04 2.12 1.12 1y0bB1 VAL 22 HG13 0.15 0.03 -0.23 -0.04 0.97 0.89 1y0bB1 VAL 22 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1y0bB1 ASP 23 H -0.03 0.26 -0.07 -0.55 8.40 8.02 1y0bB1 ASP 23 HA -0.02 -0.09 0.43 -0.75 4.63 4.20 1y0bB1 ASP 23 HB2 0.03 0.10 0.03 -0.04 2.71 2.83 1y0bB1 ASP 23 HB3 0.10 0.05 0.05 -0.04 2.70 2.85 1y0bB1 SER 24 H -0.01 0.11 -0.40 -0.55 8.46 7.61 1y0bB1 SER 24 HA 0.05 0.13 0.58 -0.75 4.49 4.49 1y0bB1 SER 24 HB2 0.11 0.05 0.05 -0.04 3.95 4.12 1y0bB1 SER 24 HB3 0.09 0.02 0.02 -0.04 3.93 4.02 1y0bB1 PHE 25 H -0.27 0.04 -0.17 -0.55 8.34 7.38 1y0bB1 PHE 25 HA 0.01 0.19 0.60 -0.75 4.62 4.66 1y0bB1 PHE 25 HB2 0.01 -0.04 0.10 -0.04 3.15 3.17 1y0bB1 PHE 25 HB3 0.01 0.07 -0.24 -0.04 3.06 2.87 1y0bB1 PHE 25 HD2 0.02 -0.01 -0.20 -0.04 7.28 7.05 1y0bB1 PHE 25 HE2 0.02 0.03 -0.15 -0.04 7.38 7.25 1y0bB1 PHE 25 HZ 0.04 -0.00 -0.11 -0.04 7.32 7.21 1y0bB1 LEU 26 H -0.39 0.15 0.26 -0.55 8.37 7.85 1y0bB1 LEU 26 HA -0.02 0.24 1.10 -0.75 4.35 4.92 1y0bB1 LEU 26 HB2 -0.34 0.00 -0.08 -0.04 1.64 1.18 1y0bB1 LEU 26 HB3 -0.33 -0.02 0.12 -0.04 1.64 1.36 1y0bB1 LEU 26 HG -0.02 -0.05 -0.14 -0.04 1.64 1.40 1y0bB1 LEU 26 HD13 0.03 0.02 0.06 -0.04 0.93 1.00 1y0bB1 LEU 26 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 1y0bB1 ASN 27 H -0.10 0.12 0.18 -0.55 8.53 8.18 1y0bB1 ASN 27 HA 0.02 0.25 0.77 -0.75 4.76 5.04 1y0bB1 ASN 27 HB2 -0.00 -0.10 -0.06 -0.04 2.88 2.68 1y0bB1 ASN 27 HB3 0.02 0.02 0.13 -0.04 2.79 2.91 1y0bB1 ASN 27 HD21 0.19 -0.05 -0.10 -0.04 7.03 7.03 1y0bB1 ASN 27 HD22 0.06 0.11 -0.11 -0.04 7.74 7.76 1y0bB1 HIS 28 H 0.04 0.24 -0.13 -0.55 8.41 8.02 1y0bB1 HIS 28 HA -0.02 0.10 0.52 -0.75 4.63 4.48 1y0bB1 HIS 28 HB2 -0.02 0.00 -0.09 -0.04 3.26 3.12 1y0bB1 HIS 28 HB3 -0.02 0.04 0.15 -0.04 3.20 3.33 1y0bB1 HIS 28 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.87 1y0bB1 HIS 28 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 1y0bB1 GLN 29 H 0.01 0.60 0.23 -0.55 8.47 8.76 1y0bB1 GLN 29 HA -0.10 0.13 0.75 -0.75 4.36 4.39 1y0bB1 GLN 29 HB2 -0.07 -0.05 0.11 -0.04 2.15 2.10 1y0bB1 GLN 29 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1y0bB1 GLN 29 HG2 0.01 0.07 -0.22 -0.04 2.40 2.23 1y0bB1 GLN 29 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.34 1y0bB1 GLN 29 HE21 0.03 -0.07 0.03 -0.04 6.97 6.91 1y0bB1 GLN 29 HE22 0.05 0.43 0.10 -0.04 7.69 8.23 1y0bB1 ILE 30 H -0.02 0.23 0.02 -0.55 8.25 7.93 1y0bB1 ILE 30 HA 0.04 0.31 0.54 -0.75 4.18 4.31 1y0bB1 ILE 30 HB -0.00 -0.03 -0.01 -0.04 1.89 1.81 1y0bB1 ILE 30 HG12 0.01 0.13 -0.27 -0.04 1.49 1.32 1y0bB1 ILE 30 HG13 -0.01 -0.06 -0.60 -0.04 1.21 0.50 1y0bB1 ILE 30 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.65 1y0bB1 ILE 30 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1y0bB1 ASP 31 H 0.11 0.51 0.17 -0.55 8.40 8.65 1y0bB1 ASP 31 HA 0.04 0.17 0.82 -0.75 4.63 4.90 1y0bB1 ASP 31 HB2 0.10 0.07 0.13 -0.04 2.71 2.97 1y0bB1 ASP 31 HB3 0.10 0.02 0.25 -0.04 2.70 3.03 1y0bB1 PRO 32 HA 0.02 0.11 0.27 -0.51 4.44 4.33 1y0bB1 PRO 32 HB2 0.00 0.01 -0.00 -0.04 2.28 2.26 1y0bB1 PRO 32 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 1y0bB1 PRO 32 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 1y0bB1 PRO 32 HG3 0.00 0.05 0.00 -0.04 2.03 2.04 1y0bB1 PRO 32 HD2 0.01 0.02 0.21 -0.04 3.68 3.87 1y0bB1 PRO 32 HD3 0.01 0.49 0.29 -0.04 3.65 4.40 1y0bB1 LEU 33 H 0.00 0.06 -0.14 -0.55 8.37 7.74 1y0bB1 LEU 33 HA -0.00 0.12 0.46 -0.75 4.35 4.17 1y0bB1 LEU 33 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 1y0bB1 LEU 33 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1y0bB1 LEU 33 HG -0.02 0.01 -0.14 -0.04 1.64 1.45 1y0bB1 LEU 33 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 1y0bB1 LEU 33 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.80 1y0bB1 LEU 34 H -0.00 0.02 -0.25 -0.55 8.37 7.59 1y0bB1 LEU 34 HA -0.03 0.03 0.31 -0.75 4.35 3.91 1y0bB1 LEU 34 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 1y0bB1 LEU 34 HB3 0.03 0.19 0.14 -0.04 1.64 1.95 1y0bB1 LEU 34 HG 0.01 -0.00 0.08 -0.04 1.64 1.68 1y0bB1 LEU 34 HD13 -0.09 -0.01 -0.03 -0.04 0.93 0.77 1y0bB1 LEU 34 HD23 -0.10 -0.00 -0.00 -0.04 0.89 0.74 1y0bB1 GLN 36 HA 0.01 -0.05 0.33 -0.75 4.36 3.90 1y0bB1 GLN 36 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 1y0bB1 GLN 36 HB3 -0.01 0.10 0.11 -0.04 2.02 2.19 1y0bB1 GLN 36 HG2 -0.00 -0.03 -0.21 -0.04 2.40 2.11 1y0bB1 GLN 36 HG3 0.01 -0.02 0.00 -0.04 2.39 2.34 1y0bB1 GLN 36 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1y0bB1 GLN 36 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1y0bB1 ARG 37 H -0.02 0.58 -0.67 -0.55 8.46 7.79 1y0bB1 ARG 37 HA -0.04 0.01 0.49 -0.75 4.34 4.05 1y0bB1 ARG 37 HB2 -0.05 0.12 0.16 -0.04 1.90 2.08 1y0bB1 ARG 37 HB3 -0.06 -0.13 0.00 -0.04 1.80 1.57 1y0bB1 ARG 37 HG2 -0.04 -0.02 -0.02 -0.04 1.67 1.56 1y0bB1 ARG 37 HG3 -0.03 0.06 0.00 -0.04 1.67 1.66 1y0bB1 ARG 37 HD2 -0.03 -0.04 -0.17 -0.04 3.22 2.94 1y0bB1 ARG 37 HD3 -0.04 -0.04 -0.10 -0.04 3.22 3.00 1y0bB1 ILE 38 H -0.05 0.74 0.33 -0.55 8.25 8.71 1y0bB1 ILE 38 HA -0.24 -0.02 0.56 -0.75 4.18 3.71 1y0bB1 ILE 38 HB -0.03 0.09 0.01 -0.04 1.89 1.92 1y0bB1 ILE 38 HG12 -0.14 -0.06 0.09 -0.04 1.49 1.34 1y0bB1 ILE 38 HG13 -0.07 0.10 0.14 -0.04 1.21 1.34 1y0bB1 ILE 38 HG23 -0.15 -0.01 -0.15 -0.04 0.93 0.59 1y0bB1 ILE 38 HD13 0.03 -0.03 0.02 -0.04 0.88 0.85 1y0bB1 GLY 39 H 0.00 0.20 -0.19 -0.55 8.43 7.90 1y0bB1 GLY 39 HA2 0.20 0.07 0.45 -0.51 4.01 4.22 1y0bB1 GLY 39 HA3 0.07 0.20 0.33 -0.51 4.01 4.10 1y0bB1 ASP 40 H -0.00 0.69 -0.08 -0.55 8.40 8.46 1y0bB1 ASP 40 HA 0.03 0.02 0.46 -0.75 4.63 4.38 1y0bB1 ASP 40 HB2 -0.02 0.09 0.19 -0.04 2.71 2.92 1y0bB1 ASP 40 HB3 -0.00 -0.07 0.04 -0.04 2.70 2.62 1y0bB1 GLU 41 H -0.09 0.46 -0.25 -0.55 8.60 8.17 1y0bB1 GLU 41 HA -0.04 0.01 0.54 -0.75 4.29 4.05 1y0bB1 GLU 41 HB2 -0.12 -0.03 0.19 -0.04 2.09 2.08 1y0bB1 GLU 41 HB3 -0.28 0.13 0.24 -0.04 1.99 2.03 1y0bB1 GLU 41 HG2 -0.16 -0.07 0.04 -0.04 2.34 2.11 1y0bB1 GLU 41 HG3 -0.14 0.02 -0.17 -0.04 2.34 2.02 1y0bB1 PHE 42 H -0.13 0.61 0.03 -0.55 8.34 8.29 1y0bB1 PHE 42 HA 0.16 -0.02 0.44 -0.75 4.62 4.44 1y0bB1 PHE 42 HB2 0.05 0.16 0.16 -0.04 3.15 3.48 1y0bB1 PHE 42 HB3 0.08 -0.03 -0.06 -0.04 3.06 3.01 1y0bB1 PHE 42 HD2 0.08 0.05 -0.07 -0.04 7.28 7.30 1y0bB1 PHE 42 HE2 0.03 0.05 -0.10 -0.04 7.38 7.32 1y0bB1 PHE 42 HZ 0.00 -0.08 -0.66 -0.04 7.32 6.54 1y0bB1 ALA 43 H 0.18 0.63 -0.18 -0.55 8.40 8.48 1y0bB1 ALA 43 HA 0.17 0.01 0.29 -0.75 4.34 4.06 1y0bB1 ALA 43 HB3 0.08 0.05 0.04 -0.04 1.41 1.53 1y0bB1 SER 44 H 0.07 0.49 -0.21 -0.55 8.46 8.27 1y0bB1 SER 44 HA 0.04 0.00 0.43 -0.75 4.49 4.21 1y0bB1 SER 44 HB2 0.01 0.09 0.18 -0.04 3.95 4.19 1y0bB1 SER 44 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 1y0bB1 ARG 45 H 0.09 0.48 -0.20 -0.55 8.46 8.28 1y0bB1 ARG 45 HA -0.09 0.01 0.43 -0.75 4.34 3.93 1y0bB1 ARG 45 HB2 0.07 0.12 0.10 -0.04 1.90 2.15 1y0bB1 ARG 45 HB3 -0.32 -0.07 0.02 -0.04 1.80 1.40 1y0bB1 ARG 45 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.54 1y0bB1 ARG 45 HG3 0.02 0.22 0.06 -0.04 1.67 1.93 1y0bB1 ARG 45 HD2 0.16 -0.01 -0.08 -0.04 3.22 3.25 1y0bB1 ARG 45 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.10 1y0bB1 PHE 46 H 0.22 0.44 -0.32 -0.55 8.34 8.13 1y0bB1 PHE 46 HA 0.04 0.14 0.82 -0.75 4.62 4.87 1y0bB1 PHE 46 HB2 0.04 0.12 -0.00 -0.04 3.15 3.27 1y0bB1 PHE 46 HB3 0.02 -0.09 0.08 -0.04 3.06 3.03 1y0bB1 PHE 46 HD2 0.05 0.16 -0.07 -0.04 7.28 7.37 1y0bB1 PHE 46 HE2 0.02 0.07 -0.18 -0.04 7.38 7.25 1y0bB1 PHE 46 HZ -0.01 -0.04 -0.22 -0.04 7.32 7.01 1y0bB1 ALA 47 H 0.07 0.31 -0.33 -0.55 8.40 7.91 1y0bB1 ALA 47 HA 0.09 0.08 0.31 -0.75 4.34 4.06 1y0bB1 ALA 47 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 1y0bB1 LYS 48 H 0.05 0.14 -0.28 -0.55 8.42 7.77 1y0bB1 LYS 48 HA 0.04 0.18 0.65 -0.75 4.32 4.44 1y0bB1 LYS 48 HB2 0.02 0.03 0.03 -0.04 1.87 1.90 1y0bB1 LYS 48 HB3 0.02 -0.01 0.15 -0.04 1.79 1.91 1y0bB1 LYS 48 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1y0bB1 LYS 48 HG3 0.02 0.05 -0.08 -0.04 1.46 1.40 1y0bB1 LYS 48 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 1y0bB1 LYS 48 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 1y0bB1 LYS 48 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1y0bB1 LYS 48 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1y0bB1 ASP 49 H 0.12 0.47 -0.36 -0.55 8.40 8.09 1y0bB1 ASP 49 HA 0.11 0.17 0.52 -0.75 4.63 4.68 1y0bB1 ASP 49 HB2 0.27 0.13 0.05 -0.04 2.71 3.12 1y0bB1 ASP 49 HB3 0.28 -0.01 0.10 -0.04 2.70 3.03 1y0bB1 GLY 50 H 0.09 0.15 -0.25 -0.55 8.43 7.89 1y0bB1 GLY 50 HA2 0.07 0.05 0.25 -0.51 4.01 3.87 1y0bB1 GLY 50 HA3 0.07 0.02 0.33 -0.51 4.01 3.92 1y0bB1 ILE 51 H 0.12 0.05 -0.21 -0.55 8.25 7.67 1y0bB1 ILE 51 HA 0.07 0.16 0.51 -0.75 4.18 4.16 1y0bB1 ILE 51 HB 0.03 0.03 -0.02 -0.04 1.89 1.90 1y0bB1 ILE 51 HG12 0.12 0.06 -0.03 -0.04 1.49 1.60 1y0bB1 ILE 51 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 1y0bB1 ILE 51 HG23 -0.07 -0.04 -0.11 -0.04 0.93 0.67 1y0bB1 ILE 51 HD13 -0.04 0.00 -0.20 -0.04 0.88 0.60 1y0bB1 THR 52 H 0.04 0.50 0.42 -0.55 8.28 8.69 1y0bB1 THR 52 HA 0.03 0.24 0.93 -0.75 4.39 4.84 1y0bB1 THR 52 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1y0bB1 THR 52 HG23 0.06 0.09 0.05 -0.04 1.22 1.39 1y0bB1 LYS 53 H -0.02 0.22 0.18 -0.55 8.42 8.24 1y0bB1 LYS 53 HA -0.02 0.25 0.66 -0.75 4.32 4.46 1y0bB1 LYS 53 HB2 -0.00 0.06 -0.42 -0.04 1.87 1.46 1y0bB1 LYS 53 HB3 -0.02 -0.12 -0.16 -0.04 1.79 1.45 1y0bB1 LYS 53 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.19 1y0bB1 LYS 53 HG3 -0.01 0.09 -0.02 -0.04 1.46 1.48 1y0bB1 LYS 53 HD2 0.00 -0.11 -0.03 -0.04 1.69 1.52 1y0bB1 LYS 53 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 1y0bB1 LYS 53 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 1y0bB1 LYS 53 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1y0bB1 ILE 54 H -0.03 0.75 0.31 -0.55 8.25 8.73 1y0bB1 ILE 54 HA -0.11 0.29 1.06 -0.75 4.18 4.67 1y0bB1 ILE 54 HB -0.03 -0.10 0.10 -0.04 1.89 1.81 1y0bB1 ILE 54 HG12 -0.04 0.06 -0.17 -0.04 1.49 1.30 1y0bB1 ILE 54 HG13 -0.03 0.05 -0.14 -0.04 1.21 1.05 1y0bB1 ILE 54 HG23 -0.09 0.01 -0.13 -0.04 0.93 0.67 1y0bB1 ILE 54 HD13 -0.11 0.00 -0.19 -0.04 0.88 0.55 1y0bB1 VAL 55 H -0.11 0.57 0.28 -0.55 8.24 8.43 1y0bB1 VAL 55 HA -0.03 0.27 1.04 -0.75 4.13 4.65 1y0bB1 VAL 55 HB -0.08 -0.04 0.01 -0.04 2.12 1.96 1y0bB1 VAL 55 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.75 1y0bB1 VAL 55 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.67 1y0bB1 THR 56 H 0.02 0.71 0.37 -0.55 8.28 8.83 1y0bB1 THR 56 HA -0.04 0.21 0.76 -0.75 4.39 4.57 1y0bB1 THR 56 HB -0.03 0.05 -0.16 -0.04 4.32 4.15 1y0bB1 THR 56 HG23 0.07 -0.00 -0.34 -0.04 1.22 0.90 1y0bB1 ILE 57 H 0.02 0.22 0.19 -0.55 8.25 8.13 1y0bB1 ILE 57 HA 0.10 0.14 0.77 -0.75 4.18 4.43 1y0bB1 ILE 57 HB 0.01 0.06 -0.08 -0.04 1.89 1.84 1y0bB1 ILE 57 HG12 0.03 0.24 -0.08 -0.04 1.49 1.64 1y0bB1 ILE 57 HG13 0.04 0.06 -0.05 -0.04 1.21 1.22 1y0bB1 ILE 57 HG23 0.00 -0.03 -0.03 -0.04 0.93 0.83 1y0bB1 ILE 57 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1y0bB1 GLU 58 H 0.17 0.57 0.19 -0.55 8.60 8.99 1y0bB1 GLU 58 HA -0.08 0.02 0.50 -0.75 4.29 3.98 1y0bB1 GLU 58 HB2 -0.03 -0.00 0.15 -0.04 2.09 2.17 1y0bB1 GLU 58 HB3 0.09 0.08 0.15 -0.04 1.99 2.27 1y0bB1 GLU 58 HG2 0.14 0.19 0.26 -0.04 2.34 2.89 1y0bB1 GLU 58 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.28 1y0bB1 SER 59 H 0.01 0.02 0.19 -0.55 8.46 8.13 1y0bB1 SER 59 HA -0.09 0.05 0.48 -0.75 4.49 4.17 1y0bB1 SER 59 HB2 -0.00 0.04 0.14 -0.04 3.95 4.08 1y0bB1 SER 59 HB3 -0.04 0.09 0.03 -0.04 3.93 3.97 1y0bB1 SER 60 H 0.01 0.06 0.19 -0.55 8.46 8.17 1y0bB1 SER 60 HA 0.00 0.20 0.36 -0.75 4.49 4.30 1y0bB1 SER 60 HB2 0.05 -0.08 0.14 -0.04 3.95 4.01 1y0bB1 SER 60 HB3 0.05 0.05 0.04 -0.04 3.93 4.03 1y0bB1 GLY 61 H 0.00 0.18 -0.17 -0.55 8.43 7.89 1y0bB1 GLY 61 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 1y0bB1 GLY 61 HA3 -0.00 0.06 0.33 -0.51 4.01 3.89 1y0bB1 ILE 62 H -0.05 0.34 -0.40 -0.55 8.25 7.59 1y0bB1 ILE 62 HA -0.04 0.02 0.07 -0.75 4.18 3.47 1y0bB1 ILE 62 HB -0.14 0.16 0.12 -0.04 1.89 1.99 1y0bB1 ILE 62 HG12 -0.31 0.00 -0.12 -0.04 1.49 1.02 1y0bB1 ILE 62 HG13 -0.19 -0.09 -0.13 -0.04 1.21 0.76 1y0bB1 ILE 62 HG23 -0.14 0.01 -0.17 -0.04 0.93 0.58 1y0bB1 ILE 62 HD13 -0.76 0.00 0.03 -0.04 0.88 0.11 1y0bB1 ALA 63 H -0.02 0.16 -0.15 -0.55 8.40 7.84 1y0bB1 ALA 63 HA -0.01 0.03 0.30 -0.75 4.34 3.91 1y0bB1 ALA 63 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1y0bB1 PRO 64 HA 0.08 0.09 0.41 -0.51 4.44 4.51 1y0bB1 PRO 64 HB2 0.20 0.03 -0.15 -0.04 2.28 2.32 1y0bB1 PRO 64 HB3 0.13 -0.03 -0.01 -0.04 2.02 2.08 1y0bB1 PRO 64 HG2 0.05 0.07 -0.06 -0.04 2.03 2.05 1y0bB1 PRO 64 HG3 0.06 -0.06 -0.03 -0.04 2.03 1.97 1y0bB1 PRO 64 HD2 0.02 -0.00 -0.37 -0.04 3.68 3.29 1y0bB1 PRO 64 HD3 0.04 0.10 0.05 -0.04 3.65 3.79 1y0bB1 ALA 65 H 0.02 0.42 -0.32 -0.55 8.40 7.98 1y0bB1 ALA 65 HA -0.01 0.00 0.33 -0.75 4.34 3.91 1y0bB1 ALA 65 HB3 -0.01 -0.02 -0.08 -0.04 1.41 1.27 1y0bB1 VAL 66 H 0.01 0.67 -0.10 -0.55 8.24 8.27 1y0bB1 VAL 66 HA 0.02 -0.00 0.23 -0.75 4.13 3.62 1y0bB1 VAL 66 HB 0.01 -0.04 0.03 -0.04 2.12 2.08 1y0bB1 VAL 66 HG13 0.00 0.03 0.08 -0.04 0.97 1.04 1y0bB1 VAL 66 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1y0bB1 THR 68 HA 0.10 -0.02 0.34 -0.75 4.39 4.05 1y0bB1 THR 68 HB 0.03 0.09 0.05 -0.04 4.32 4.45 1y0bB1 THR 68 HG23 0.07 -0.02 -0.15 -0.04 1.22 1.07 1y0bB1 GLY 69 H 0.02 0.72 -0.56 -0.55 8.43 8.06 1y0bB1 GLY 69 HA2 0.01 -0.04 0.34 -0.51 4.01 3.80 1y0bB1 GLY 69 HA3 0.01 0.06 0.21 -0.51 4.01 3.78 1y0bB1 LEU 70 H 0.02 0.71 0.30 -0.55 8.37 8.86 1y0bB1 LEU 70 HA 0.02 0.02 0.47 -0.75 4.35 4.09 1y0bB1 LEU 70 HB2 0.02 0.08 0.13 -0.04 1.64 1.82 1y0bB1 LEU 70 HB3 0.02 -0.02 0.01 -0.04 1.64 1.60 1y0bB1 LEU 70 HG 0.01 0.01 -0.18 -0.04 1.64 1.44 1y0bB1 LEU 70 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1y0bB1 LEU 70 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1y0bB1 LYS 71 H 0.03 0.17 -0.28 -0.55 8.42 7.79 1y0bB1 LYS 71 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1y0bB1 LYS 71 HB2 0.03 -0.07 -0.02 -0.04 1.87 1.77 1y0bB1 LYS 71 HB3 0.05 0.12 0.03 -0.04 1.79 1.95 1y0bB1 LYS 71 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 1y0bB1 LYS 71 HG3 0.04 0.04 -0.12 -0.04 1.46 1.37 1y0bB1 LYS 71 HD2 0.02 0.04 0.07 -0.04 1.69 1.78 1y0bB1 LYS 71 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1y0bB1 LYS 71 HE2 0.01 -0.02 0.01 -0.04 2.99 2.96 1y0bB1 LYS 71 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 1y0bB1 LEU 72 H 0.04 0.50 -0.08 -0.55 8.37 8.28 1y0bB1 LEU 72 HA 0.04 0.06 0.46 -0.75 4.35 4.16 1y0bB1 LEU 72 HB2 0.03 0.04 0.02 -0.04 1.64 1.68 1y0bB1 LEU 72 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1y0bB1 LEU 72 HG 0.07 -0.01 -0.02 -0.04 1.64 1.63 1y0bB1 LEU 72 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 1y0bB1 LEU 72 HD23 0.09 0.02 -0.07 -0.04 0.89 0.88 1y0bB1 GLY 73 H 0.02 0.33 -0.36 -0.55 8.43 7.87 1y0bB1 GLY 73 HA2 0.02 -0.01 0.27 -0.51 4.01 3.77 1y0bB1 GLY 73 HA3 0.02 0.03 0.57 -0.51 4.01 4.11 1y0bB1 VAL 74 H 0.01 0.43 0.10 -0.55 8.24 8.23 1y0bB1 VAL 74 HA 0.01 0.22 0.88 -0.75 4.13 4.48 1y0bB1 VAL 74 HB 0.00 0.17 -0.32 -0.04 2.12 1.93 1y0bB1 VAL 74 HG13 0.02 0.02 -0.47 -0.04 0.97 0.50 1y0bB1 VAL 74 HG23 -0.01 -0.04 -0.29 -0.04 0.95 0.57 1y0bB1 PRO 75 HA 0.00 0.05 0.54 -0.51 4.44 4.52 1y0bB1 PRO 75 HB2 -0.01 0.01 -0.04 -0.04 2.28 2.21 1y0bB1 PRO 75 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1y0bB1 PRO 75 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 1y0bB1 PRO 75 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1y0bB1 PRO 75 HD2 0.00 0.34 0.34 -0.04 3.68 4.32 1y0bB1 PRO 75 HD3 0.01 0.18 0.26 -0.04 3.65 4.05 1y0bB1 VAL 76 H 0.00 0.18 0.16 -0.55 8.24 8.03 1y0bB1 VAL 76 HA -0.01 0.24 0.93 -0.75 4.13 4.54 1y0bB1 VAL 76 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 1y0bB1 VAL 76 HG13 0.05 -0.03 -0.38 -0.04 0.97 0.56 1y0bB1 VAL 76 HG23 0.01 0.03 -0.25 -0.04 0.95 0.70 1y0bB1 VAL 77 H -0.01 0.88 0.32 -0.55 8.24 8.89 1y0bB1 VAL 77 HA -0.07 0.13 0.99 -0.75 4.13 4.43 1y0bB1 VAL 77 HB -0.03 0.00 0.13 -0.04 2.12 2.18 1y0bB1 VAL 77 HG13 -0.08 -0.02 -0.15 -0.04 0.97 0.67 1y0bB1 VAL 77 HG23 -0.03 0.05 -0.10 -0.04 0.95 0.82 1y0bB1 PHE 78 H -0.18 0.19 0.08 -0.55 8.34 7.88 1y0bB1 PHE 78 HA -0.03 0.18 0.91 -0.75 4.62 4.92 1y0bB1 PHE 78 HB2 -0.01 -0.09 -0.18 -0.04 3.15 2.82 1y0bB1 PHE 78 HB3 -0.02 0.01 -0.19 -0.04 3.06 2.82 1y0bB1 PHE 78 HD2 -0.02 0.07 -0.10 -0.04 7.28 7.20 1y0bB1 PHE 78 HE2 -0.01 0.00 0.00 -0.04 7.38 7.33 1y0bB1 PHE 78 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 1y0bB1 ALA 79 H 0.07 0.69 0.30 -0.55 8.40 8.91 1y0bB1 ALA 79 HA -0.03 0.21 0.68 -0.75 4.34 4.44 1y0bB1 ALA 79 HB3 0.01 -0.03 0.07 -0.04 1.41 1.41 1y0bB1 ARG 80 H -0.01 0.63 0.42 -0.55 8.46 8.95 1y0bB1 ARG 80 HA 0.12 0.08 1.04 -0.75 4.34 4.82 1y0bB1 ARG 80 HB2 0.01 0.04 0.15 -0.04 1.90 2.05 1y0bB1 ARG 80 HB3 0.07 0.06 0.10 -0.04 1.80 1.99 1y0bB1 ARG 80 HG2 0.22 -0.04 0.02 -0.04 1.67 1.83 1y0bB1 ARG 80 HG3 -0.08 0.12 -0.10 -0.04 1.67 1.57 1y0bB1 ARG 80 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.16 1y0bB1 ARG 80 HD3 0.06 0.05 0.02 -0.04 3.22 3.31 1y0bB1 LYS 81 H 0.04 0.08 0.21 -0.55 8.42 8.19 1y0bB1 LYS 81 HA -0.11 0.28 0.86 -0.75 4.32 4.59 1y0bB1 LYS 81 HB2 -0.12 -0.04 0.07 -0.04 1.87 1.73 1y0bB1 LYS 81 HB3 -0.39 0.03 0.05 -0.04 1.79 1.44 1y0bB1 LYS 81 HG2 -0.07 0.02 -0.04 -0.04 1.46 1.33 1y0bB1 LYS 81 HG3 -0.02 -0.05 -0.10 -0.04 1.46 1.26 1y0bB1 LYS 81 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1y0bB1 LYS 81 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1y0bB1 LYS 81 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1y0bB1 LYS 81 HE3 0.00 0.06 -0.01 -0.04 2.99 3.01 1y0bB1 HIS 82 H 0.06 0.04 0.10 -0.55 8.41 8.07 1y0bB1 HIS 82 HA 0.01 0.21 0.87 -0.75 4.63 4.97 1y0bB1 HIS 82 HB2 0.02 -0.01 0.02 -0.04 3.26 3.25 1y0bB1 HIS 82 HB3 0.01 0.04 0.12 -0.04 3.20 3.33 1y0bB1 HIS 82 HD2 0.02 -0.07 -0.06 -0.04 6.97 6.82 1y0bB1 HIS 82 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 1y0bB1 LYS 83 H 0.11 0.12 0.11 -0.55 8.42 8.20 1y0bB1 LYS 83 HA 0.04 0.06 0.49 -0.75 4.32 4.16 1y0bB1 LYS 83 HB2 0.03 0.08 0.06 -0.04 1.87 2.00 1y0bB1 LYS 83 HB3 0.04 0.00 0.14 -0.04 1.79 1.93 1y0bB1 LYS 83 HG2 0.04 -0.00 -0.19 -0.04 1.46 1.26 1y0bB1 LYS 83 HG3 0.03 0.03 -0.03 -0.04 1.46 1.44 1y0bB1 LYS 83 HD2 0.05 0.04 0.05 -0.04 1.69 1.79 1y0bB1 LYS 83 HD3 0.10 -0.14 0.17 -0.04 1.68 1.77 1y0bB1 LYS 83 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1y0bB1 LYS 83 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1y0bB1 SER 84 H 0.03 0.24 0.23 -0.55 8.46 8.42 1y0bB1 SER 84 HA 0.04 0.21 0.69 -0.75 4.49 4.68 1y0bB1 SER 84 HB2 0.05 -0.09 0.18 -0.04 3.95 4.05 1y0bB1 SER 84 HB3 0.07 0.13 -0.06 -0.04 3.93 4.03 1y0bB1 LEU 85 H 0.03 0.15 0.14 -0.55 8.37 8.14 1y0bB1 LEU 85 HA 0.02 0.12 0.24 -0.75 4.35 3.97 1y0bB1 LEU 85 HB2 0.02 0.02 0.11 -0.04 1.64 1.75 1y0bB1 LEU 85 HB3 0.02 -0.04 0.13 -0.04 1.64 1.71 1y0bB1 LEU 85 HG 0.01 0.03 -0.19 -0.04 1.64 1.46 1y0bB1 LEU 85 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1y0bB1 LEU 85 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1y0bB1 THR 86 H 0.02 -0.01 -0.10 -0.55 8.28 7.64 1y0bB1 THR 86 HA 0.01 0.29 0.81 -0.75 4.39 4.74 1y0bB1 THR 86 HB 0.01 0.02 0.11 -0.04 4.32 4.43 1y0bB1 THR 86 HG23 0.01 0.00 -0.10 -0.04 1.22 1.10 1y0bB1 LEU 87 H 0.01 0.06 -0.24 -0.55 8.37 7.65 1y0bB1 LEU 87 HA 0.00 0.10 0.74 -0.75 4.35 4.43 1y0bB1 LEU 87 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.61 1y0bB1 LEU 87 HB3 0.00 -0.02 0.16 -0.04 1.64 1.73 1y0bB1 LEU 87 HG -0.01 0.03 -0.18 -0.04 1.64 1.44 1y0bB1 LEU 87 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1y0bB1 LEU 87 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1y0bB1 THR 88 H -0.00 0.12 0.14 -0.55 8.28 7.99 1y0bB1 THR 88 HA -0.00 0.24 0.86 -0.75 4.39 4.74 1y0bB1 THR 88 HB -0.00 -0.01 -0.01 -0.04 4.32 4.26 1y0bB1 THR 88 HG23 0.00 -0.03 -0.33 -0.04 1.22 0.83 1y0bB1 ASP 89 H -0.02 0.08 0.17 -0.55 8.40 8.08 1y0bB1 ASP 89 HA -0.02 0.20 0.78 -0.75 4.63 4.84 1y0bB1 ASP 89 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.75 1y0bB1 ASP 89 HB3 -0.02 0.11 -0.09 -0.04 2.70 2.66 1y0bB1 ASN 90 H -0.03 0.21 0.15 -0.55 8.53 8.31 1y0bB1 ASN 90 HA -0.03 0.12 0.32 -0.75 4.76 4.42 1y0bB1 ASN 90 HB2 -0.08 0.01 -0.06 -0.04 2.88 2.71 1y0bB1 ASN 90 HB3 -0.06 0.01 0.19 -0.04 2.79 2.89 1y0bB1 ASN 90 HD21 -0.05 0.07 -0.04 -0.04 7.03 6.97 1y0bB1 ASN 90 HD22 -0.07 -0.03 -0.20 -0.04 7.74 7.40 1y0bB1 LEU 91 H -0.02 0.02 -0.34 -0.55 8.37 7.48 1y0bB1 LEU 91 HA -0.02 0.10 0.26 -0.75 4.35 3.93 1y0bB1 LEU 91 HB2 -0.02 -0.05 -0.05 -0.04 1.64 1.48 1y0bB1 LEU 91 HB3 -0.01 0.03 -0.21 -0.04 1.64 1.40 1y0bB1 LEU 91 HG -0.01 -0.00 -0.24 -0.04 1.64 1.35 1y0bB1 LEU 91 HD13 -0.02 0.02 -0.49 -0.04 0.93 0.40 1y0bB1 LEU 91 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.70 1y0bB1 LEU 92 H -0.02 0.81 0.44 -0.55 8.37 9.06 1y0bB1 LEU 92 HA -0.01 0.13 0.85 -0.75 4.35 4.56 1y0bB1 LEU 92 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 1y0bB1 LEU 92 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1y0bB1 LEU 92 HG -0.03 0.00 -0.01 -0.04 1.64 1.57 1y0bB1 LEU 92 HD13 -0.02 0.03 -0.08 -0.04 0.93 0.82 1y0bB1 LEU 92 HD23 -0.02 0.02 -0.08 -0.04 0.89 0.78 1y0bB1 THR 93 H -0.01 0.22 0.13 -0.55 8.28 8.07 1y0bB1 THR 93 HA -0.01 0.35 1.18 -0.75 4.39 5.15 1y0bB1 THR 93 HB -0.01 0.03 0.01 -0.04 4.32 4.31 1y0bB1 THR 93 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.84 1y0bB1 ALA 94 H -0.01 0.55 0.35 -0.55 8.40 8.74 1y0bB1 ALA 94 HA 0.00 0.14 0.69 -0.75 4.34 4.42 1y0bB1 ALA 94 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1y0bB1 SER 95 H 0.01 0.17 0.14 -0.55 8.46 8.24 1y0bB1 SER 95 HA 0.00 0.22 0.81 -0.75 4.49 4.77 1y0bB1 SER 95 HB2 0.04 -0.02 0.04 -0.04 3.95 3.98 1y0bB1 SER 95 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 1y0bB1 VAL 96 H 0.00 0.92 0.37 -0.55 8.24 8.98 1y0bB1 VAL 96 HA -0.05 0.14 0.85 -0.75 4.13 4.32 1y0bB1 VAL 96 HB -0.03 0.05 0.01 -0.04 2.12 2.10 1y0bB1 VAL 96 HG13 -0.07 -0.05 -0.30 -0.04 0.97 0.51 1y0bB1 VAL 96 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 1y0bB1 TYR 97 H -0.25 0.16 0.08 -0.55 8.29 7.74 1y0bB1 TYR 97 HA -0.10 0.29 1.21 -0.75 4.56 5.21 1y0bB1 TYR 97 HB2 -0.20 0.15 -0.13 -0.04 3.06 2.84 1y0bB1 TYR 97 HB3 -0.12 -0.04 -0.10 -0.04 2.98 2.68 1y0bB1 TYR 97 HD2 -0.42 0.04 -0.23 -0.04 7.15 6.50 1y0bB1 TYR 97 HE2 -0.61 0.01 -0.06 -0.04 6.85 6.14 1y0bB1 SER 98 H 0.00 0.88 0.38 -0.55 8.46 9.18 1y0bB1 SER 98 HA -0.03 -0.04 0.85 -0.75 4.49 4.52 1y0bB1 SER 98 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.92 1y0bB1 SER 98 HB3 0.00 0.19 0.21 -0.04 3.93 4.29 1y0bB1 PHE 99 H 0.28 0.05 0.08 -0.55 8.34 8.20 1y0bB1 PHE 99 HA 0.10 0.20 0.35 -0.75 4.62 4.53 1y0bB1 PHE 99 HB2 0.02 -0.06 0.12 -0.04 3.15 3.20 1y0bB1 PHE 99 HB3 0.05 0.05 0.08 -0.04 3.06 3.20 1y0bB1 PHE 99 HD2 0.04 -0.03 0.04 -0.04 7.28 7.28 1y0bB1 PHE 99 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.32 1y0bB1 PHE 99 HZ 0.14 0.04 -0.02 -0.04 7.32 7.45 1y0bB1 THR 103 HA -0.00 -0.02 0.88 -0.75 4.39 4.49 1y0bB1 THR 103 HB -0.04 -0.05 0.04 -0.04 4.32 4.23 1y0bB1 THR 103 HG23 -0.05 0.02 -0.53 -0.04 1.22 0.62 1y0bB1 GLU 104 H -0.01 0.22 0.18 -0.55 8.60 8.45 1y0bB1 GLU 104 HA 0.04 0.15 1.04 -0.75 4.29 4.76 1y0bB1 GLU 104 HB2 -0.00 -0.04 -0.06 -0.04 2.09 1.95 1y0bB1 GLU 104 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 1y0bB1 GLU 104 HG2 0.02 0.04 -0.14 -0.04 2.34 2.21 1y0bB1 GLU 104 HG3 0.09 -0.07 -0.44 -0.04 2.34 1.88 1y0bB1 SER 105 H 0.00 0.77 0.42 -0.55 8.46 9.10 1y0bB1 SER 105 HA -0.02 0.15 0.81 -0.75 4.49 4.68 1y0bB1 SER 105 HB2 -0.06 0.05 0.16 -0.04 3.95 4.05 1y0bB1 SER 105 HB3 -0.03 0.03 -0.08 -0.04 3.93 3.82 1y0bB1 GLN 106 H -0.04 0.20 0.22 -0.55 8.47 8.30 1y0bB1 GLN 106 HA -0.02 0.29 1.06 -0.75 4.36 4.93 1y0bB1 GLN 106 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.06 1y0bB1 GLN 106 HB3 -0.02 0.00 0.00 -0.04 2.02 1.96 1y0bB1 GLN 106 HG2 -0.01 -0.03 -0.10 -0.04 2.40 2.21 1y0bB1 GLN 106 HG3 -0.01 0.11 0.01 -0.04 2.39 2.46 1y0bB1 GLN 106 HE21 -0.00 -0.02 -0.24 -0.04 6.97 6.67 1y0bB1 GLN 106 HE22 -0.01 -0.01 -0.20 -0.04 7.69 7.43 1y0bB1 ILE 107 H -0.02 0.57 0.38 -0.55 8.25 8.63 1y0bB1 ILE 107 HA -0.04 0.37 0.94 -0.75 4.18 4.70 1y0bB1 ILE 107 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 1y0bB1 ILE 107 HG12 -0.02 0.08 -0.00 -0.04 1.49 1.50 1y0bB1 ILE 107 HG13 -0.02 0.01 -0.23 -0.04 1.21 0.93 1y0bB1 ILE 107 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.63 1y0bB1 ILE 107 HD13 -0.02 -0.04 -0.20 -0.04 0.88 0.59 1y0bB1 ALA 108 H -0.02 0.39 0.32 -0.55 8.40 8.55 1y0bB1 ALA 108 HA -0.02 0.39 1.11 -0.75 4.34 5.07 1y0bB1 ALA 108 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 1y0bB1 VAL 109 H -0.02 0.75 0.37 -0.55 8.24 8.79 1y0bB1 VAL 109 HA -0.04 0.09 0.73 -0.75 4.13 4.16 1y0bB1 VAL 109 HB -0.02 0.04 -0.02 -0.04 2.12 2.08 1y0bB1 VAL 109 HG13 -0.01 0.04 -0.20 -0.04 0.97 0.76 1y0bB1 VAL 109 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.66 1y0bB1 SER 110 H 0.02 0.14 0.10 -0.55 8.46 8.17 1y0bB1 SER 110 HA -0.04 0.22 0.67 -0.75 4.49 4.58 1y0bB1 SER 110 HB2 -0.01 -0.02 0.12 -0.04 3.95 3.99 1y0bB1 SER 110 HB3 -0.03 -0.02 0.15 -0.04 3.93 3.99 1y0bB1 GLY 111 H -0.06 1.03 0.39 -0.55 8.43 9.24 1y0bB1 GLY 111 HA2 -0.04 0.09 0.39 -0.51 4.01 3.94 1y0bB1 GLY 111 HA3 -0.05 0.09 0.38 -0.51 4.01 3.92 1y0bB1 THR 112 H -0.21 -0.00 -0.46 -0.55 8.28 7.06 1y0bB1 THR 112 HA -0.15 0.10 0.46 -0.75 4.39 4.04 1y0bB1 THR 112 HB -0.69 -0.02 -0.01 -0.04 4.32 3.55 1y0bB1 THR 112 HG23 -0.20 0.01 -0.03 -0.04 1.22 0.96 1y0bB1 HIS 113 H -0.26 0.44 -0.28 -0.55 8.41 7.77 1y0bB1 HIS 113 HA -0.02 0.17 0.67 -0.75 4.63 4.69 1y0bB1 HIS 113 HB2 -0.05 0.03 0.03 -0.04 3.26 3.23 1y0bB1 HIS 113 HB3 -0.04 -0.00 0.11 -0.04 3.20 3.22 1y0bB1 HIS 113 HD2 -0.03 0.10 -0.16 -0.04 6.97 6.84 1y0bB1 HIS 113 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.61 1y0bB1 LEU 114 H -0.03 0.45 -0.42 -0.55 8.37 7.82 1y0bB1 LEU 114 HA 0.01 0.08 0.69 -0.75 4.35 4.38 1y0bB1 LEU 114 HB2 -0.01 -0.06 -0.02 -0.04 1.64 1.51 1y0bB1 LEU 114 HB3 -0.00 0.05 -0.10 -0.04 1.64 1.55 1y0bB1 LEU 114 HG 0.01 -0.01 -0.34 -0.04 1.64 1.27 1y0bB1 LEU 114 HD13 -0.01 -0.02 -0.20 -0.04 0.93 0.66 1y0bB1 LEU 114 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1y0bB1 SER 115 H 0.01 0.13 0.10 -0.55 8.46 8.15 1y0bB1 SER 115 HA -0.00 0.35 0.96 -0.75 4.49 5.05 1y0bB1 SER 115 HB2 -0.00 -0.00 0.16 -0.04 3.95 4.07 1y0bB1 SER 115 HB3 -0.00 0.08 -0.09 -0.04 3.93 3.88 1y0bB1 ASP 116 H 0.00 0.16 0.16 -0.55 8.40 8.18 1y0bB1 ASP 116 HA 0.02 0.19 -0.03 -0.75 4.63 4.05 1y0bB1 ASP 116 HB2 0.01 0.14 0.18 -0.04 2.71 3.00 1y0bB1 ASP 116 HB3 0.01 0.06 0.18 -0.04 2.70 2.91 1y0bB1 GLN 117 H 0.01 -0.06 -0.50 -0.55 8.47 7.37 1y0bB1 GLN 117 HA 0.01 0.16 0.63 -0.75 4.36 4.41 1y0bB1 GLN 117 HB2 0.01 -0.04 -0.03 -0.04 2.15 2.05 1y0bB1 GLN 117 HB3 0.01 0.03 0.06 -0.04 2.02 2.09 1y0bB1 GLN 117 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.26 1y0bB1 GLN 117 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.35 1y0bB1 GLN 117 HE21 0.00 0.00 0.01 -0.04 6.97 6.94 1y0bB1 GLN 117 HE22 0.01 -0.00 0.03 -0.04 7.69 7.68 1y0bB1 ASP 118 H 0.02 0.43 -0.29 -0.55 8.40 8.02 1y0bB1 ASP 118 HA 0.04 0.11 0.60 -0.75 4.63 4.63 1y0bB1 ASP 118 HB2 0.02 0.17 0.12 -0.04 2.71 2.98 1y0bB1 ASP 118 HB3 0.01 -0.02 -0.13 -0.04 2.70 2.53 1y0bB1 HIS 119 H 0.11 0.17 0.19 -0.55 8.41 8.33 1y0bB1 HIS 119 HA 0.01 0.15 0.77 -0.75 4.63 4.80 1y0bB1 HIS 119 HB2 0.01 0.04 0.02 -0.04 3.26 3.29 1y0bB1 HIS 119 HB3 0.01 0.12 0.28 -0.04 3.20 3.56 1y0bB1 HIS 119 HD2 0.04 0.17 -0.29 -0.04 6.97 6.84 1y0bB1 HIS 119 HE1 0.05 0.02 -0.21 -0.04 7.75 7.58 1y0bB1 VAL 120 H -0.15 0.78 0.26 -0.55 8.24 8.59 1y0bB1 VAL 120 HA -0.12 0.26 0.61 -0.75 4.13 4.12 1y0bB1 VAL 120 HB -0.10 0.06 0.05 -0.04 2.12 2.09 1y0bB1 VAL 120 HG13 -0.12 -0.03 -0.34 -0.04 0.97 0.44 1y0bB1 VAL 120 HG23 -0.04 -0.00 -0.22 -0.04 0.95 0.65 1y0bB1 LEU 121 H -0.19 0.63 0.41 -0.55 8.37 8.67 1y0bB1 LEU 121 HA -0.39 0.15 0.96 -0.75 4.35 4.32 1y0bB1 LEU 121 HB2 -0.48 0.02 0.02 -0.04 1.64 1.16 1y0bB1 LEU 121 HB3 -0.27 0.03 0.15 -0.04 1.64 1.50 1y0bB1 LEU 121 HG -0.44 -0.05 -0.35 -0.04 1.64 0.77 1y0bB1 LEU 121 HD13 -1.19 0.03 -0.20 -0.04 0.93 -0.47 1y0bB1 LEU 121 HD23 -0.38 0.00 -0.16 -0.04 0.89 0.31 1y0bB1 ILE 122 H -0.28 0.60 0.30 -0.55 8.25 8.32 1y0bB1 ILE 122 HA -0.17 0.27 0.92 -0.75 4.18 4.45 1y0bB1 ILE 122 HB -0.21 -0.01 0.16 -0.04 1.89 1.79 1y0bB1 ILE 122 HG12 -0.14 0.02 -0.09 -0.04 1.49 1.24 1y0bB1 ILE 122 HG13 -0.18 0.00 -0.13 -0.04 1.21 0.87 1y0bB1 ILE 122 HG23 -0.14 -0.02 -0.17 -0.04 0.93 0.56 1y0bB1 ILE 122 HD13 -0.19 -0.01 -0.20 -0.04 0.88 0.44 1y0bB1 ILE 123 H -0.15 0.62 0.35 -0.55 8.25 8.52 1y0bB1 ILE 123 HA -0.34 0.32 1.02 -0.75 4.18 4.42 1y0bB1 ILE 123 HB -0.14 -0.05 0.01 -0.04 1.89 1.67 1y0bB1 ILE 123 HG12 -0.29 0.00 -0.42 -0.04 1.49 0.75 1y0bB1 ILE 123 HG13 -0.21 0.08 -0.13 -0.04 1.21 0.91 1y0bB1 ILE 123 HG23 -0.15 -0.01 -0.31 -0.04 0.93 0.42 1y0bB1 ILE 123 HD13 -0.86 0.01 -0.06 -0.04 0.88 -0.08 1y0bB1 ASP 124 H -0.14 0.70 0.33 -0.55 8.40 8.74 1y0bB1 ASP 124 HA -0.03 0.06 0.69 -0.75 4.63 4.60 1y0bB1 ASP 124 HB2 -0.06 0.06 -0.29 -0.04 2.71 2.37 1y0bB1 ASP 124 HB3 -0.02 0.02 -0.14 -0.04 2.70 2.51 1y0bB1 ASP 125 H 0.03 0.07 0.11 -0.55 8.40 8.06 1y0bB1 ASP 125 HA 0.00 0.13 0.64 -0.75 4.63 4.65 1y0bB1 ASP 125 HB2 0.01 0.04 0.00 -0.04 2.71 2.73 1y0bB1 ASP 125 HB3 0.04 0.16 -0.12 -0.04 2.70 2.74 1y0bB1 PHE 126 H 0.17 0.07 0.09 -0.55 8.34 8.12 1y0bB1 PHE 126 HA 0.01 0.49 1.07 -0.75 4.62 5.44 1y0bB1 PHE 126 HB2 -0.01 -0.08 0.07 -0.04 3.15 3.09 1y0bB1 PHE 126 HB3 -0.02 -0.06 -0.12 -0.04 3.06 2.81 1y0bB1 PHE 126 HD2 -0.02 -0.04 -0.09 -0.04 7.28 7.09 1y0bB1 PHE 126 HE2 -0.02 -0.03 -0.07 -0.04 7.38 7.23 1y0bB1 PHE 126 HZ -0.00 0.05 -0.05 -0.04 7.32 7.27 1y0bB1 LEU 127 H 0.09 0.65 0.32 -0.55 8.37 8.87 1y0bB1 LEU 127 HA 0.03 0.03 0.69 -0.75 4.35 4.35 1y0bB1 LEU 127 HB2 -0.00 0.08 -0.11 -0.04 1.64 1.57 1y0bB1 LEU 127 HB3 0.01 -0.01 0.11 -0.04 1.64 1.71 1y0bB1 LEU 127 HG -0.03 -0.00 -0.26 -0.04 1.64 1.31 1y0bB1 LEU 127 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 1y0bB1 LEU 127 HD23 -0.02 0.03 -0.21 -0.04 0.89 0.66 1y0bB1 ALA 128 H 0.00 -0.02 -0.04 -0.55 8.40 7.79 1y0bB1 ALA 128 HA -0.10 0.29 0.94 -0.75 4.34 4.72 1y0bB1 ALA 128 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1y0bB1 ASN 129 H -0.04 0.15 0.19 -0.55 8.53 8.28 1y0bB1 ASN 129 HA -0.09 0.16 0.64 -0.75 4.76 4.71 1y0bB1 ASN 129 HB2 0.05 -0.07 0.16 -0.04 2.88 2.98 1y0bB1 ASN 129 HB3 -0.07 0.11 0.13 -0.04 2.79 2.93 1y0bB1 ASN 129 HD21 -0.22 0.08 0.06 -0.04 7.03 6.90 1y0bB1 ASN 129 HD22 0.02 -0.06 0.09 -0.04 7.74 7.75 1y0bB1 GLY 130 H -0.00 -0.08 -0.09 -0.55 8.43 7.71 1y0bB1 GLY 130 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 1y0bB1 GLY 130 HA3 -0.02 0.27 0.23 -0.51 4.01 3.98 1y0bB1 GLN 131 H 0.03 0.05 -0.15 -0.55 8.47 7.85 1y0bB1 GLN 131 HA 0.08 0.19 0.32 -0.75 4.36 4.19 1y0bB1 GLN 131 HB2 -0.12 -0.05 0.09 -0.04 2.15 2.03 1y0bB1 GLN 131 HB3 -0.24 0.00 0.08 -0.04 2.02 1.82 1y0bB1 GLN 131 HG2 0.04 -0.12 -0.02 -0.04 2.40 2.26 1y0bB1 GLN 131 HG3 -0.87 0.21 0.08 -0.04 2.39 1.77 1y0bB1 GLN 131 HE21 0.14 0.06 -0.07 -0.04 6.97 7.06 1y0bB1 GLN 131 HE22 0.15 0.12 -0.15 -0.04 7.69 7.76 1y0bB1 ALA 132 H -0.02 0.01 -0.09 -0.55 8.40 7.75 1y0bB1 ALA 132 HA -0.02 0.16 0.42 -0.75 4.34 4.14 1y0bB1 ALA 132 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 1y0bB1 ALA 133 H -0.06 -0.01 -0.34 -0.55 8.40 7.44 1y0bB1 ALA 133 HA -0.10 0.09 0.36 -0.75 4.34 3.94 1y0bB1 ALA 133 HB3 -0.16 0.05 -0.02 -0.04 1.41 1.23 1y0bB1 HIS 134 H -0.08 0.50 -0.10 -0.55 8.41 8.18 1y0bB1 HIS 134 HA -0.04 0.06 0.42 -0.75 4.63 4.32 1y0bB1 HIS 134 HB2 -0.03 0.08 0.14 -0.04 3.26 3.41 1y0bB1 HIS 134 HB3 -0.00 0.01 -0.03 -0.04 3.20 3.14 1y0bB1 HIS 134 HD2 -0.00 -0.08 -0.21 -0.04 6.97 6.63 1y0bB1 HIS 134 HE1 0.07 0.08 -0.16 -0.04 7.75 7.70 1y0bB1 GLY 135 H 0.04 0.36 -0.32 -0.55 8.43 7.96 1y0bB1 GLY 135 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 1y0bB1 GLY 135 HA3 0.00 0.04 0.21 -0.51 4.01 3.75 1y0bB1 LEU 136 H -0.04 0.51 -0.13 -0.55 8.37 8.17 1y0bB1 LEU 136 HA -0.04 0.01 0.39 -0.75 4.35 3.96 1y0bB1 LEU 136 HB2 -0.08 0.08 0.06 -0.04 1.64 1.65 1y0bB1 LEU 136 HB3 -0.08 0.01 -0.11 -0.04 1.64 1.42 1y0bB1 LEU 136 HG -0.04 0.08 -0.06 -0.04 1.64 1.58 1y0bB1 LEU 136 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1y0bB1 LEU 136 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1y0bB1 VAL 137 H -0.09 0.58 -0.18 -0.55 8.24 8.00 1y0bB1 VAL 137 HA -0.14 0.02 0.41 -0.75 4.13 3.67 1y0bB1 VAL 137 HB -0.06 0.07 0.15 -0.04 2.12 2.24 1y0bB1 VAL 137 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1y0bB1 VAL 137 HG23 -0.44 0.01 -0.06 -0.04 0.95 0.42 1y0bB1 SER 138 H 0.01 0.58 -0.19 -0.55 8.46 8.31 1y0bB1 SER 138 HA 0.02 0.01 0.37 -0.75 4.49 4.14 1y0bB1 SER 138 HB2 0.03 -0.01 0.12 -0.04 3.95 4.05 1y0bB1 SER 138 HB3 0.01 0.12 0.19 -0.04 3.93 4.21 1y0bB1 ILE 139 H -0.01 0.49 -0.24 -0.55 8.25 7.93 1y0bB1 ILE 139 HA -0.01 0.00 0.23 -0.75 4.18 3.66 1y0bB1 ILE 139 HB -0.02 0.07 0.04 -0.04 1.89 1.94 1y0bB1 ILE 139 HG12 -0.01 -0.04 -0.39 -0.04 1.49 1.01 1y0bB1 ILE 139 HG13 -0.01 0.04 -0.26 -0.04 1.21 0.94 1y0bB1 ILE 139 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1y0bB1 ILE 139 HD13 -0.02 -0.02 -0.28 -0.04 0.88 0.52 1y0bB1 VAL 140 H -0.03 0.53 -0.24 -0.55 8.24 7.94 1y0bB1 VAL 140 HA -0.02 -0.01 0.33 -0.75 4.13 3.67 1y0bB1 VAL 140 HB -0.05 0.11 0.04 -0.04 2.12 2.18 1y0bB1 VAL 140 HG13 -0.03 0.02 -0.37 -0.04 0.97 0.55 1y0bB1 VAL 140 HG23 -0.06 0.01 -0.09 -0.04 0.95 0.77 1y0bB1 LYS 141 H 0.00 0.58 -0.13 -0.55 8.42 8.32 1y0bB1 LYS 141 HA 0.03 0.17 0.47 -0.75 4.32 4.23 1y0bB1 LYS 141 HB2 0.03 0.08 0.14 -0.04 1.87 2.08 1y0bB1 LYS 141 HB3 0.04 -0.07 -0.00 -0.04 1.79 1.71 1y0bB1 LYS 141 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 1y0bB1 LYS 141 HG3 0.05 0.04 0.01 -0.04 1.46 1.53 1y0bB1 LYS 141 HD2 0.17 -0.03 -0.06 -0.04 1.69 1.74 1y0bB1 LYS 141 HD3 0.08 -0.04 -0.15 -0.04 1.68 1.54 1y0bB1 LYS 141 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.96 1y0bB1 LYS 141 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 1y0bB1 GLN 142 H 0.00 0.58 -0.20 -0.55 8.47 8.31 1y0bB1 GLN 142 HA 0.01 -0.01 0.39 -0.75 4.36 3.99 1y0bB1 GLN 142 HB2 -0.00 0.15 0.14 -0.04 2.15 2.40 1y0bB1 GLN 142 HB3 -0.00 -0.09 0.03 -0.04 2.02 1.92 1y0bB1 GLN 142 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 1y0bB1 GLN 142 HG3 0.01 0.23 0.02 -0.04 2.39 2.60 1y0bB1 GLN 142 HE21 -0.00 0.40 -0.03 -0.04 6.97 7.30 1y0bB1 GLN 142 HE22 0.00 -0.06 -0.37 -0.04 7.69 7.22 1y0bB1 ALA 143 H -0.00 0.37 -0.38 -0.55 8.40 7.84 1y0bB1 ALA 143 HA -0.01 0.04 0.47 -0.75 4.34 4.09 1y0bB1 ALA 143 HB3 -0.01 0.02 -0.04 -0.04 1.41 1.34 1y0bB1 GLY 144 H 0.01 0.46 -0.55 -0.55 8.43 7.80 1y0bB1 GLY 144 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 1y0bB1 GLY 144 HA3 0.01 -0.03 0.56 -0.51 4.01 4.04 1y0bB1 ALA 145 H 0.01 0.19 -0.30 -0.55 8.40 7.76 1y0bB1 ALA 145 HA 0.03 0.16 0.61 -0.75 4.34 4.39 1y0bB1 ALA 145 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1y0bB1 SER 146 H 0.09 0.57 0.30 -0.55 8.46 8.87 1y0bB1 SER 146 HA 0.09 0.15 0.82 -0.75 4.49 4.80 1y0bB1 SER 146 HB2 0.21 -0.01 0.05 -0.04 3.95 4.16 1y0bB1 SER 146 HB3 0.11 0.04 0.04 -0.04 3.93 4.08 1y0bB1 ILE 147 H 0.11 0.21 0.12 -0.55 8.25 8.15 1y0bB1 ILE 147 HA -0.12 0.16 1.01 -0.75 4.18 4.48 1y0bB1 ILE 147 HB 0.16 0.02 0.10 -0.04 1.89 2.12 1y0bB1 ILE 147 HG12 -0.12 -0.01 -0.11 -0.04 1.49 1.20 1y0bB1 ILE 147 HG13 -0.01 0.00 -0.34 -0.04 1.21 0.81 1y0bB1 ILE 147 HG23 -0.20 -0.01 -0.12 -0.04 0.93 0.56 1y0bB1 ILE 147 HD13 -0.15 0.01 -0.03 -0.04 0.88 0.67 1y0bB1 ALA 148 H -0.35 0.75 0.27 -0.55 8.40 8.52 1y0bB1 ALA 148 HA -0.06 0.11 0.60 -0.75 4.34 4.24 1y0bB1 ALA 148 HB3 -0.46 0.00 -0.09 -0.04 1.41 0.81 1y0bB1 GLY 149 H -0.17 0.24 0.20 -0.55 8.43 8.15 1y0bB1 GLY 149 HA2 0.10 -0.01 0.30 -0.51 4.01 3.89 1y0bB1 GLY 149 HA3 0.22 0.15 0.58 -0.51 4.01 4.45 1y0bB1 ILE 150 H 0.07 0.82 0.32 -0.55 8.25 8.90 1y0bB1 ILE 150 HA -0.21 0.26 1.03 -0.75 4.18 4.51 1y0bB1 ILE 150 HB -0.05 -0.05 0.02 -0.04 1.89 1.77 1y0bB1 ILE 150 HG12 -0.22 0.03 -0.19 -0.04 1.49 1.07 1y0bB1 ILE 150 HG13 -0.15 -0.05 -0.44 -0.04 1.21 0.53 1y0bB1 ILE 150 HG23 -0.12 -0.03 -0.27 -0.04 0.93 0.47 1y0bB1 ILE 150 HD13 -0.23 -0.02 -0.18 -0.04 0.88 0.41 1y0bB1 GLY 151 H -0.35 0.92 0.36 -0.55 8.43 8.81 1y0bB1 GLY 151 HA2 -0.07 0.25 0.99 -0.51 4.01 4.67 1y0bB1 GLY 151 HA3 -0.88 0.03 0.35 -0.51 4.01 3.00 1y0bB1 ILE 152 H 0.17 0.75 0.29 -0.55 8.25 8.92 1y0bB1 ILE 152 HA 0.01 0.27 0.84 -0.75 4.18 4.54 1y0bB1 ILE 152 HB 0.06 -0.02 -0.16 -0.04 1.89 1.73 1y0bB1 ILE 152 HG12 -0.02 0.04 -0.59 -0.04 1.49 0.88 1y0bB1 ILE 152 HG13 -0.01 -0.08 -0.29 -0.04 1.21 0.80 1y0bB1 ILE 152 HG23 0.01 -0.06 -0.56 -0.04 0.93 0.27 1y0bB1 ILE 152 HD13 -0.05 0.03 -0.34 -0.04 0.88 0.48 1y0bB1 VAL 153 H 0.08 0.44 0.27 -0.55 8.24 8.48 1y0bB1 VAL 153 HA 0.13 0.07 0.70 -0.75 4.13 4.28 1y0bB1 VAL 153 HB -0.05 0.09 0.32 -0.04 2.12 2.44 1y0bB1 VAL 153 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1y0bB1 VAL 153 HG23 0.16 0.04 0.02 -0.04 0.95 1.13 1y0bB1 ILE 154 H -0.21 0.71 0.28 -0.55 8.25 8.49 1y0bB1 ILE 154 HA -0.05 0.26 1.05 -0.75 4.18 4.68 1y0bB1 ILE 154 HB -1.09 -0.06 0.10 -0.04 1.89 0.80 1y0bB1 ILE 154 HG12 -0.03 0.09 -0.15 -0.04 1.49 1.36 1y0bB1 ILE 154 HG13 -0.21 -0.05 -0.26 -0.04 1.21 0.65 1y0bB1 ILE 154 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 1y0bB1 ILE 154 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.62 1y0bB1 GLU 155 H 0.02 0.89 0.32 -0.55 8.60 9.29 1y0bB1 GLU 155 HA 0.02 0.05 1.02 -0.75 4.29 4.63 1y0bB1 GLU 155 HB2 0.02 -0.02 -0.07 -0.04 2.09 1.99 1y0bB1 GLU 155 HB3 0.04 0.09 0.16 -0.04 1.99 2.23 1y0bB1 GLU 155 HG2 -0.01 -0.05 -0.50 -0.04 2.34 1.74 1y0bB1 GLU 155 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.18 1y0bB1 LYS 156 H -0.02 0.66 0.30 -0.55 8.42 8.81 1y0bB1 LYS 156 HA -0.06 0.14 0.96 -0.75 4.32 4.61 1y0bB1 LYS 156 HB2 -0.29 -0.01 0.32 -0.04 1.87 1.86 1y0bB1 LYS 156 HB3 -1.14 -0.02 0.12 -0.04 1.79 0.71 1y0bB1 LYS 156 HG2 0.13 0.04 -0.05 -0.04 1.46 1.53 1y0bB1 LYS 156 HG3 0.16 -0.03 -0.12 -0.04 1.46 1.43 1y0bB1 LYS 156 HD2 -0.06 0.03 0.00 -0.04 1.69 1.61 1y0bB1 LYS 156 HD3 0.14 -0.03 -0.10 -0.04 1.68 1.64 1y0bB1 LYS 156 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1y0bB1 LYS 156 HE3 -0.07 -0.09 0.05 -0.04 2.99 2.84 1y0bB1 SER 157 H 0.03 0.54 0.19 -0.55 8.46 8.67 1y0bB1 SER 157 HA -0.03 0.01 0.27 -0.75 4.49 3.99 1y0bB1 SER 157 HB2 0.10 0.08 -0.05 -0.04 3.95 4.04 1y0bB1 SER 157 HB3 0.05 0.01 0.05 -0.04 3.93 4.00 1y0bB1 PHE 158 H -0.18 0.06 -0.37 -0.55 8.34 7.30 1y0bB1 PHE 158 HA 0.00 0.14 0.61 -0.75 4.62 4.62 1y0bB1 PHE 158 HB2 -0.01 -0.04 0.15 -0.04 3.15 3.21 1y0bB1 PHE 158 HB3 -0.00 0.27 0.14 -0.04 3.06 3.43 1y0bB1 PHE 158 HD2 -0.01 0.07 -0.27 -0.04 7.28 7.03 1y0bB1 PHE 158 HE2 -0.01 -0.04 -0.11 -0.04 7.38 7.18 1y0bB1 PHE 158 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 1y0bB1 GLN 159 H -0.43 0.37 -0.20 -0.55 8.47 7.67 1y0bB1 GLN 159 HA -0.10 0.19 0.82 -0.75 4.36 4.52 1y0bB1 GLN 159 HB2 -0.33 0.11 0.13 -0.04 2.15 2.02 1y0bB1 GLN 159 HB3 -0.18 -0.08 -0.11 -0.04 2.02 1.60 1y0bB1 GLN 159 HG2 -0.13 0.07 0.00 -0.04 2.40 2.30 1y0bB1 GLN 159 HG3 -0.65 -0.02 -0.13 -0.04 2.39 1.55 1y0bB1 GLN 159 HE21 -0.09 -0.05 0.04 -0.04 6.97 6.83 1y0bB1 GLN 159 HE22 -0.12 0.06 0.01 -0.04 7.69 7.61 1y0bB1 PRO 160 HA -0.02 0.11 0.24 -0.51 4.44 4.26 1y0bB1 PRO 160 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 1y0bB1 PRO 160 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 1y0bB1 PRO 160 HG2 -0.10 0.03 0.09 -0.04 2.03 2.02 1y0bB1 PRO 160 HG3 -0.12 0.06 0.09 -0.04 2.03 2.02 1y0bB1 PRO 160 HD2 -0.14 -0.00 0.15 -0.04 3.68 3.65 1y0bB1 PRO 160 HD3 -0.09 0.20 0.20 -0.04 3.65 3.93 1y0bB1 GLY 161 H -0.06 0.41 -0.28 -0.55 8.43 7.96 1y0bB1 GLY 161 HA2 0.01 0.10 0.02 -0.51 4.01 3.63 1y0bB1 GLY 161 HA3 -0.03 -0.01 -0.00 -0.51 4.01 3.45 1y0bB1 ARG 162 H -0.03 0.26 -0.13 -0.55 8.46 8.01 1y0bB1 ARG 162 HA -0.00 0.03 0.30 -0.75 4.34 3.92 1y0bB1 ARG 162 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.83 1y0bB1 ARG 162 HB3 0.00 0.08 0.05 -0.04 1.80 1.89 1y0bB1 ARG 162 HG2 0.02 -0.00 -0.22 -0.04 1.67 1.43 1y0bB1 ARG 162 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1y0bB1 ARG 162 HD2 0.03 -0.04 -0.05 -0.04 3.22 3.12 1y0bB1 ARG 162 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 1y0bB1 ASP 163 H 0.01 0.18 -0.20 -0.55 8.40 7.84 1y0bB1 ASP 163 HA 0.03 0.05 0.34 -0.75 4.63 4.30 1y0bB1 ASP 163 HB2 0.02 0.07 0.07 -0.04 2.71 2.83 1y0bB1 ASP 163 HB3 0.03 0.02 -0.02 -0.04 2.70 2.68 1y0bB1 GLU 164 H 0.05 0.44 -0.26 -0.55 8.60 8.29 1y0bB1 GLU 164 HA 0.10 0.04 0.41 -0.75 4.29 4.08 1y0bB1 GLU 164 HB2 0.17 0.11 0.11 -0.04 2.09 2.43 1y0bB1 GLU 164 HB3 0.32 -0.03 -0.02 -0.04 1.99 2.22 1y0bB1 GLU 164 HG2 0.10 -0.03 0.01 -0.04 2.34 2.38 1y0bB1 GLU 164 HG3 0.08 0.19 0.04 -0.04 2.34 2.61 1y0bB1 LEU 165 H 0.03 0.41 -0.10 -0.55 8.37 8.16 1y0bB1 LEU 165 HA 0.17 0.04 0.40 -0.75 4.35 4.21 1y0bB1 LEU 165 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1y0bB1 LEU 165 HB3 0.07 -0.02 -0.09 -0.04 1.64 1.56 1y0bB1 LEU 165 HG -0.17 0.14 0.04 -0.04 1.64 1.61 1y0bB1 LEU 165 HD13 -0.12 -0.05 -0.15 -0.04 0.93 0.57 1y0bB1 LEU 165 HD23 -0.36 -0.01 -0.14 -0.04 0.89 0.33 1y0bB1 VAL 166 H 0.06 0.61 -0.02 -0.55 8.24 8.34 1y0bB1 VAL 166 HA 0.06 0.23 0.51 -0.75 4.13 4.18 1y0bB1 VAL 166 HB 0.04 0.01 0.12 -0.04 2.12 2.25 1y0bB1 VAL 166 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1y0bB1 VAL 166 HG23 0.04 0.01 0.04 -0.04 0.95 1.00 1y0bB1 LYS 167 H 0.05 0.53 -0.22 -0.55 8.42 8.22 1y0bB1 LYS 167 HA 0.01 0.00 0.37 -0.75 4.32 3.95 1y0bB1 LYS 167 HB2 0.04 0.03 0.14 -0.04 1.87 2.04 1y0bB1 LYS 167 HB3 0.05 0.13 0.14 -0.04 1.79 2.07 1y0bB1 LYS 167 HG2 0.03 -0.01 -0.08 -0.04 1.46 1.36 1y0bB1 LYS 167 HG3 0.02 -0.01 0.09 -0.04 1.46 1.51 1y0bB1 LYS 167 HD2 0.02 -0.02 0.01 -0.04 1.69 1.67 1y0bB1 LYS 167 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1y0bB1 LYS 167 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1y0bB1 LYS 167 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1y0bB1 LEU 168 H 0.06 0.29 -0.38 -0.55 8.37 7.79 1y0bB1 LEU 168 HA -0.04 0.07 0.58 -0.75 4.35 4.20 1y0bB1 LEU 168 HB2 0.18 0.06 0.14 -0.04 1.64 1.98 1y0bB1 LEU 168 HB3 -0.02 -0.05 0.11 -0.04 1.64 1.64 1y0bB1 LEU 168 HG 0.11 0.04 -0.00 -0.04 1.64 1.75 1y0bB1 LEU 168 HD13 0.33 -0.03 -0.06 -0.04 0.93 1.12 1y0bB1 LEU 168 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1y0bB1 GLY 169 H -0.07 0.43 -0.48 -0.55 8.43 7.76 1y0bB1 GLY 169 HA2 -0.09 0.02 0.24 -0.51 4.01 3.67 1y0bB1 GLY 169 HA3 -0.21 0.08 0.53 -0.51 4.01 3.90 1y0bB1 TYR 170 H -0.05 0.40 -0.02 -0.55 8.29 8.06 1y0bB1 TYR 170 HA 0.03 0.15 0.54 -0.75 4.56 4.52 1y0bB1 TYR 170 HB2 -0.00 -0.03 -0.14 -0.04 3.06 2.85 1y0bB1 TYR 170 HB3 -0.00 -0.04 -0.18 -0.04 2.98 2.72 1y0bB1 TYR 170 HD2 0.01 0.02 -0.08 -0.04 7.15 7.05 1y0bB1 TYR 170 HE2 0.03 -0.02 -0.05 -0.04 6.85 6.77 1y0bB1 ARG 171 H 0.19 0.23 0.12 -0.55 8.46 8.45 1y0bB1 ARG 171 HA 0.09 0.07 0.66 -0.75 4.34 4.40 1y0bB1 ARG 171 HB2 0.10 0.06 0.13 -0.04 1.90 2.15 1y0bB1 ARG 171 HB3 0.20 0.09 0.29 -0.04 1.80 2.34 1y0bB1 ARG 171 HG2 0.15 -0.09 -0.32 -0.04 1.67 1.37 1y0bB1 ARG 171 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 1y0bB1 ARG 171 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 1y0bB1 ARG 171 HD3 0.13 0.12 0.03 -0.04 3.22 3.46 1y0bB1 VAL 172 H 0.08 0.23 0.14 -0.55 8.24 8.14 1y0bB1 VAL 172 HA 0.08 0.25 0.92 -0.75 4.13 4.63 1y0bB1 VAL 172 HB 0.05 -0.01 0.09 -0.04 2.12 2.21 1y0bB1 VAL 172 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.70 1y0bB1 VAL 172 HG23 0.05 0.04 -0.23 -0.04 0.95 0.77 1y0bB1 GLU 173 H 0.14 0.83 0.28 -0.55 8.60 9.31 1y0bB1 GLU 173 HA 0.10 0.15 0.88 -0.75 4.29 4.68 1y0bB1 GLU 173 HB2 0.37 -0.02 0.15 -0.04 2.09 2.55 1y0bB1 GLU 173 HB3 0.23 0.01 -0.00 -0.04 1.99 2.18 1y0bB1 GLU 173 HG2 0.15 -0.05 -0.38 -0.04 2.34 2.03 1y0bB1 GLU 173 HG3 -0.11 0.04 -0.13 -0.04 2.34 2.11 1y0bB1 SER 174 H 0.09 0.24 0.02 -0.55 8.46 8.27 1y0bB1 SER 174 HA 0.15 0.26 0.90 -0.75 4.49 5.06 1y0bB1 SER 174 HB2 0.06 0.01 -0.02 -0.04 3.95 3.96 1y0bB1 SER 174 HB3 0.06 0.01 -0.16 -0.04 3.93 3.80 1y0bB1 LEU 175 H 0.10 0.59 0.28 -0.55 8.37 8.79 1y0bB1 LEU 175 HA -0.02 0.08 0.40 -0.75 4.35 4.05 1y0bB1 LEU 175 HB2 -0.06 0.11 0.24 -0.04 1.64 1.89 1y0bB1 LEU 175 HB3 -0.12 -0.07 0.09 -0.04 1.64 1.50 1y0bB1 LEU 175 HG -0.21 0.13 0.06 -0.04 1.64 1.58 1y0bB1 LEU 175 HD13 -0.66 -0.01 0.07 -0.04 0.93 0.28 1y0bB1 LEU 175 HD23 -0.19 -0.02 -0.17 -0.04 0.89 0.48 1y0bB1 ALA 176 H 0.04 0.35 0.07 -0.55 8.40 8.31 1y0bB1 ALA 176 HA 0.06 0.16 0.73 -0.75 4.34 4.53 1y0bB1 ALA 176 HB3 0.14 -0.01 0.03 -0.04 1.41 1.53 1y0bB1 ARG 177 H 0.18 0.27 0.07 -0.55 8.46 8.43 1y0bB1 ARG 177 HA 0.10 0.17 1.01 -0.75 4.34 4.86 1y0bB1 ARG 177 HB2 0.11 0.02 0.14 -0.04 1.90 2.13 1y0bB1 ARG 177 HB3 0.09 -0.01 0.02 -0.04 1.80 1.85 1y0bB1 ARG 177 HG2 0.06 -0.05 -0.17 -0.04 1.67 1.48 1y0bB1 ARG 177 HG3 0.06 0.11 -0.29 -0.04 1.67 1.52 1y0bB1 ARG 177 HD2 0.05 0.05 -0.03 -0.04 3.22 3.25 1y0bB1 ARG 177 HD3 0.05 0.04 -0.03 -0.04 3.22 3.24 1y0bB1 ILE 178 H 0.10 0.81 0.38 -0.55 8.25 9.00 1y0bB1 ILE 178 HA 0.01 0.16 0.93 -0.75 4.18 4.53 1y0bB1 ILE 178 HB 0.15 -0.05 0.16 -0.04 1.89 2.11 1y0bB1 ILE 178 HG12 -0.28 0.05 -0.17 -0.04 1.49 1.05 1y0bB1 ILE 178 HG13 0.09 -0.05 -0.27 -0.04 1.21 0.94 1y0bB1 ILE 178 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 1y0bB1 ILE 178 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.77 1y0bB1 GLN 179 H 0.04 0.58 0.35 -0.55 8.47 8.90 1y0bB1 GLN 179 HA 0.17 0.04 0.57 -0.75 4.36 4.38 1y0bB1 GLN 179 HB2 0.08 -0.05 -0.26 -0.04 2.15 1.88 1y0bB1 GLN 179 HB3 0.03 0.07 -0.16 -0.04 2.02 1.92 1y0bB1 GLN 179 HG2 0.04 0.01 -0.06 -0.04 2.40 2.35 1y0bB1 GLN 179 HG3 0.03 -0.01 -0.09 -0.04 2.39 2.29 1y0bB1 GLN 179 HE21 0.09 0.05 -0.06 -0.04 6.97 7.02 1y0bB1 GLN 179 HE22 0.11 -0.02 0.08 -0.04 7.69 7.82 1y0bB1 SER 180 H -0.04 0.44 0.18 -0.55 8.46 8.50 1y0bB1 SER 180 HA -0.62 0.09 0.65 -0.75 4.49 3.86 1y0bB1 SER 180 HB2 -0.14 0.13 -0.26 -0.04 3.95 3.64 1y0bB1 SER 180 HB3 -0.12 0.03 -0.01 -0.04 3.93 3.79 1y0bB1 LEU 181 H -0.53 0.20 0.14 -0.55 8.37 7.64 1y0bB1 LEU 181 HA -0.10 0.39 0.80 -0.75 4.35 4.68 1y0bB1 LEU 181 HB2 -0.10 0.11 -0.00 -0.04 1.64 1.61 1y0bB1 LEU 181 HB3 -0.03 0.02 0.06 -0.04 1.64 1.66 1y0bB1 LEU 181 HG 0.15 -0.07 -0.30 -0.04 1.64 1.37 1y0bB1 LEU 181 HD13 0.18 0.01 -0.45 -0.04 0.93 0.62 1y0bB1 LEU 181 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 1y0bB1 GLU 182 H -0.19 0.01 -0.04 -0.55 8.60 7.84 1y0bB1 GLU 182 HA -0.09 0.01 0.47 -0.75 4.29 3.92 1y0bB1 GLU 182 HB2 -0.11 0.05 0.05 -0.04 2.09 2.04 1y0bB1 GLU 182 HB3 -0.08 0.02 0.06 -0.04 1.99 1.95 1y0bB1 GLU 182 HG2 -0.12 -0.02 0.07 -0.04 2.34 2.23 1y0bB1 GLU 182 HG3 -0.22 -0.07 0.10 -0.04 2.34 2.12 1y0bB1 GLU 183 H -0.05 0.10 0.14 -0.55 8.60 8.25 1y0bB1 GLU 183 HA -0.03 0.02 0.30 -0.75 4.29 3.83 1y0bB1 GLU 183 HB2 -0.03 0.19 -0.17 -0.04 2.09 2.03 1y0bB1 GLU 183 HB3 -0.02 0.04 0.16 -0.04 1.99 2.13 1y0bB1 GLU 183 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 1y0bB1 GLU 183 HG3 -0.03 -0.06 -0.14 -0.04 2.34 2.06 1y0bB1 GLY 184 H -0.04 0.07 -0.38 -0.55 8.43 7.54 1y0bB1 GLY 184 HA2 -0.02 0.00 0.16 -0.51 4.01 3.64 1y0bB1 GLY 184 HA3 -0.01 0.05 0.33 -0.51 4.01 3.86 1y0bB1 LYS 185 H -0.04 0.37 -0.46 -0.55 8.42 7.73 1y0bB1 LYS 185 HA -0.02 0.14 0.76 -0.75 4.32 4.45 1y0bB1 LYS 185 HB2 -0.01 0.07 -0.22 -0.04 1.87 1.67 1y0bB1 LYS 185 HB3 -0.03 0.01 -0.16 -0.04 1.79 1.56 1y0bB1 LYS 185 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 1y0bB1 LYS 185 HG3 -0.00 -0.00 -0.01 -0.04 1.46 1.41 1y0bB1 LYS 185 HD2 -0.01 -0.05 -0.10 -0.04 1.69 1.49 1y0bB1 LYS 185 HD3 -0.03 -0.07 -0.32 -0.04 1.68 1.22 1y0bB1 LYS 185 HE2 0.01 0.18 0.02 -0.04 2.99 3.17 1y0bB1 LYS 185 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.89 1y0bB1 VAL 186 H -0.04 0.20 0.07 -0.55 8.24 7.92 1y0bB1 VAL 186 HA -0.15 0.15 0.77 -0.75 4.13 4.14 1y0bB1 VAL 186 HB -0.17 0.04 0.06 -0.04 2.12 2.01 1y0bB1 VAL 186 HG13 -0.74 -0.03 -0.24 -0.04 0.97 -0.08 1y0bB1 VAL 186 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 1y0bB1 SER 187 H -0.17 0.68 0.34 -0.55 8.46 8.75 1y0bB1 SER 187 HA -0.07 0.17 0.85 -0.75 4.49 4.69 1y0bB1 SER 187 HB2 -0.05 0.06 -0.04 -0.04 3.95 3.88 1y0bB1 SER 187 HB3 -0.08 -0.09 0.16 -0.04 3.93 3.87 1y0bB1 PHE 188 H 0.16 0.20 0.10 -0.55 8.34 8.24 1y0bB1 PHE 188 HA 0.05 0.05 0.94 -0.75 4.62 4.91 1y0bB1 PHE 188 HB2 0.02 0.01 0.07 -0.04 3.15 3.21 1y0bB1 PHE 188 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 1y0bB1 PHE 188 HD2 0.03 0.04 -0.03 -0.04 7.28 7.27 1y0bB1 PHE 188 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 1y0bB1 PHE 188 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1y0bB1 VAL 189 H 0.20 0.52 0.24 -0.55 8.24 8.65 1y0bB1 VAL 189 HA 0.09 -0.03 0.45 -0.75 4.13 3.89 1y0bB1 VAL 189 HB 0.10 0.01 0.08 -0.04 2.12 2.27 1y0bB1 VAL 189 HG13 0.06 0.06 -0.06 -0.04 0.97 0.99 1y0bB1 VAL 189 HG23 0.09 -0.02 -0.19 -0.04 0.95 0.80 1y0bB1 GLN 190 H 0.06 0.03 0.17 -0.55 8.47 8.18 1y0bB1 GLN 190 HA 0.05 0.06 0.39 -0.75 4.36 4.11 1y0bB1 GLN 190 HB2 0.04 0.00 0.12 -0.04 2.15 2.27 1y0bB1 GLN 190 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 1y0bB1 GLN 190 HG2 0.02 -0.03 -0.38 -0.04 2.40 1.97 1y0bB1 GLN 190 HG3 0.02 0.04 0.02 -0.04 2.39 2.43 1y0bB1 GLN 190 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1y0bB1 GLN 190 HE22 0.01 0.05 -0.10 -0.04 7.69 7.62 1y0bB1 GLU 191 H 0.02 0.19 0.20 -0.55 8.60 8.47 1y0bB1 GLU 191 HA 0.01 0.11 0.83 -0.75 4.29 4.49 1y0bB1 GLU 191 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.12 1y0bB1 GLU 191 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 1y0bB1 GLU 191 HG2 0.01 0.00 -0.03 -0.04 2.34 2.28 1y0bB1 GLU 191 HG3 0.02 0.12 -0.32 -0.04 2.34 2.12 1y0bB1 VAL 192 H 0.01 0.12 0.02 -0.55 8.24 7.83 1y0bB1 VAL 192 HA 0.00 0.17 0.49 -0.75 4.13 4.05 1y0bB1 VAL 192 HB 0.01 0.01 0.01 -0.04 2.12 2.11 1y0bB1 VAL 192 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1y0bB1 VAL 192 HG23 0.00 0.01 0.04 -0.04 0.95 0.96